9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine

C53H37NS — CID 170042855

IUPAC9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4ccc5ccc6sc7ccccc7c6c5c4)cc3)ccc21
InChIInChI=1S/C53H37NS/c1-53(2)48-13-7-5-11-44(48)47-33-43(28-29-49(47)53)54(41-24-19-35(20-25-41)39-17-15-34-9-3-4-10-38(34)31-39)42-26-21-36(22-27-42)40-18-16-37-23-30-51-52(46(37)32-40)45-12-6-8-14-50(45)55-51/h3-33H,1-2H3
InChIKeyYNHYKSCJCMQIDS-UHFFFAOYSA-N
MW719.95 g/mol
LogP15.47
Rot. Bonds5

About 9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine

9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine (PubChem CID 170042855) has the molecular formula C53H37NS and a molecular weight of 719.95 g/mol. Its IUPAC name is 9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine
PubChem CID170042855
Molecular FormulaC53H37NS
Molecular Weight719.95 g/mol
Exact Mass719.26
IUPAC Name9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4ccc5ccc6sc7ccccc7c6c5c4)cc3)ccc21
InChIInChI=1S/C53H37NS/c1-53(2)48-13-7-5-11-44(48)47-33-43(28-29-49(47)53)54(41-24-19-35(20-25-41)39-17-15-34-9-3-4-10-38(34)31-39)42-26-21-36(22-27-42)40-18-16-37-23-30-51-52(46(37)32-40)45-12-6-8-14-50(45)55-51/h3-33H,1-2H3
InChIKeyYNHYKSCJCMQIDS-UHFFFAOYSA-N
XLogP15.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.95
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043365
N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043016
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-2-amine
CID 170042923
N-(9,9-dimethylfluoren-2-yl)-N-(3-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170042861
9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043131
N,N-bis(4-phenylphenyl)-3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)aniline;N-(9,9-dimethylfluoren-3-yl)-N-(2-phenylphenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)phenyl]aniline
CID 162033324
N-(4-chrysen-3-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-3-amine
CID 170139377
N-(4-chrysen-3-ylphenyl)-9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)fluoren-3-amine
CID 170675865
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043418
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-naphthalen-2-ylaniline
CID 167323779
N-(9,9-dimethylfluoren-2-yl)-1-(4-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 177280656
N-(1-dibenzothiophen-2-ylnaphthalen-2-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine
CID 156522503

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine?
The IUPAC name of 9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine (CID 170042855) is 9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine.
What is the SMILES notation for 9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine?
The canonical SMILES for 9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc(-c4ccc5ccc6sc7ccccc7c6c5c4)cc3)ccc21.
What is the InChIKey of 9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine?
The InChIKey is YNHYKSCJCMQIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37NS/c1-53(2)48-13-7-5-11-44(48)47-33-43(28-29-49(47)53)54(41-24-19-35(20-25-41)39-17-15-34-9-3-4-10-38(34)31-39)42-26-21-36(22-27-42)40-18-16-37-23-30-51-52(46(37)32-40)45-12-6-8-14-50(45)55-51/h3-33H,1-2H3.
What are the key properties of 9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine?
9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine has a molecular weight of 719.95 g/mol, XLogP of 15.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine is sourced from PubChem (CID 170042855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).